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Geometry for C5H6 (1,3-Cyclopentadiene) 1A1 C2V

1910171554
InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2 INChIKey=ZSWFCLXCOIISFI-UHFFFAOYSA-N

MP2=FULL/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.8863 0.0000 1.8824   0.0000 1.8824 0.8863
H2 -0.8863 0.0000 1.8824   0.0000 1.8824 -0.8863
H3 0.0000 2.2249 0.6149   2.2249 0.6149 0.0000
H4 0.0000 -2.2249 0.6149   -2.2249 0.6149 0.0000
H5 0.0000 1.3603 -1.8957   1.3603 -1.8957 0.0000
H6 0.0000 -1.3603 -1.8957   -1.3603 -1.8957 0.0000
C7 0.0000 1.1828 0.2892   1.1828 0.2892 0.0000
C8 0.0000 -1.1828 0.2892   -1.1828 0.2892 0.0000
C9 0.0000 0.0000 1.2201   0.0000 1.2201 0.0000
C10 0.0000 0.7356 -0.9995   0.7356 -0.9995 0.0000
C11 0.0000 -0.7356 -0.9995   -0.7356 -0.9995 0.0000
Atom - Atom Distances (Å)
  H1 H2 H3 H4 H5 H6 C7 C8 C9 C10 C11
H1 1.7726 2.7097 2.7097 4.1122 4.1122 2.1732 2.1732 1.1064 3.1036 3.1036
H2 1.7726 2.7097 2.7097 4.1122 4.1122 2.1732 2.1732 1.1064 3.1036 3.1036
H3 2.7097 2.7097 4.4497 2.6553 4.3768 1.0918 3.4232 2.3057 2.1964 3.3720
H4 2.7097 2.7097 4.4497 4.3768 2.6553 3.4232 1.0918 2.3057 3.3720 2.1964
H5 4.1122 4.1122 2.6553 4.3768 2.7206 2.1921 3.3528 3.3998 1.0925 2.2795
H6 4.1122 4.1122 4.3768 2.6553 2.7206 3.3528 2.1921 3.3998 2.2795 1.0925
C7 2.1732 2.1732 1.0918 3.4232 2.1921 3.3528 2.3656 1.5052 1.3641 2.3111
C8 2.1732 2.1732 3.4232 1.0918 3.3528 2.1921 2.3656 1.5052 2.3111 1.3641
C9 1.1064 1.1064 2.3057 2.3057 3.3998 3.3998 1.5052 1.5052 2.3383 2.3383
C10 3.1036 3.1036 2.1964 3.3720 1.0925 2.2795 1.3641 2.3111 2.3383 1.4713
C11 3.1036 3.1036 3.3720 2.1964 2.2795 1.0925 2.3111 1.3641 2.3383 1.4713
Maximum atom distance is 4.4497Å between atoms H3 and H4.
picture of 1,3-Cyclopentadiene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C7 C9 C8 103.591 C7 C10 C11 109.136
C8 C11 C10 109.136 C9 C7 C10 109.069
C9 C8 C11 109.069
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C9 H2 106.463 H1 C9 C7 111.728
H1 C9 C8 111.728 H2 C9 C7 111.728
H2 C9 C8 111.728 H3 C7 C9 124.441
H3 C7 C10 126.490 H4 C8 C9 124.441
H4 C8 C11 126.490 H5 C10 C7 125.987
H5 C10 C11 124.877 H6 C11 C8 125.987
H6 C11 C10 124.877

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.